Modern integral equation techniques for quantum reactive scattering theory

Thesis/Dissertation · Sun Oct 31 23:00:00 EST 1993

DOI:https://doi.org/10.2172/10125624· OSTI ID:10125624

Auerbach, Scott Michael ^[1]

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1. Univ. of California, Berkeley, CA (United States)

Rigorous calculations of cross sections and rate constants for elementary gas phase chemical reactions are performed for comparison with experiment, to ensure that our picture of the chemical reaction is complete. We focus on the H/D+H₂ → H₂/DH + H reaction, and use the time independent integral equation technique in quantum reactive scattering theory. We examine the sensitivity of H+H₂ state resolved integral cross sections σ{sub v'j',vj}(E) for the transitions (v = 0,j = 0) to (v'} = 1,j' = 1,3), to the difference between the Liu-Siegbahn-Truhlar-Horowitz (LSTH) and double many body expansion (DMBE) ab initio potential energy surfaces (PES). This sensitivity analysis is performed to determine the origin of a large discrepancy between experimental cross sections with sharply peaked energy dependence and theoretical ones with smooth energy dependence. We find that the LSTH and DMBE PESs give virtually identical cross sections, which lends credence to the theoretical energy dependence.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 10125624
• Report Number(s): LBL--34923; ON: DE94007039
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201
664300
74 ATOMIC AND MOLECULAR PHYSICS
ATOM-MOLECULE COLLISIONS
CHEMICAL AND PHYSICOCHEMICAL PROPERTIES
CHEMICAL REACTIONS
COLLISION PHENOMENA
DEUTERIUM
GREEN FUNCTION
HYDROGEN
INTEGRAL EQUATIONS
MOLECULES
NEWTON METHOD
QUANTUM MECHANICS
S MATRIX
SCATTERING
SENSITIVITY ANALYSIS